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	hartrees
Energy at 0K	-265.578323
Energy at 298.15K	-265.583242
Nuclear repulsion energy	162.427832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4039	3637	118.92
2	A'	3472	3126	7.80
3	A'	3424	3083	4.29
4	A'	3362	3027	8.44
5	A'	1903	1714	466.50
6	A'	1800	1621	109.14
7	A'	1584	1426	23.00
8	A'	1482	1334	84.06
9	A'	1429	1287	10.85
10	A'	1286	1158	137.69
11	A'	1126	1014	150.48
12	A'	892	803	3.90
13	A'	620	558	41.69
14	A'	571	514	31.83
15	A'	301	271	1.89
16	A"	1191	1072	40.53
17	A"	1120	1008	51.83
18	A"	905	815	79.30
19	A"	630	567	174.93
20	A"	528	476	44.32
21	A"	144	130	0.16

Atom	x (Å)	y (Å)
O1	1.341	0.323
H2	1.871	1.118
O3	-0.444	1.694
C4	0.000	0.560
C5	-0.830	-0.660
H6	-1.884	-0.471
C7	-0.325	-1.895
H8	0.733	-2.070
H9	-0.970	-2.752

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9558	2.2503	1.3615	2.3831	3.3211	2.7738	2.4696	3.8470
H2	0.9558		2.3857	1.9530	3.2344	4.0778	3.7286	3.3858	4.8017
O3	2.2503	2.3857		1.2179	2.3863	2.6003	3.5909	3.9440	4.4776
C4	1.3615	1.9530	1.2179		1.4760	2.1475	2.4762	2.7304	3.4515
C5	2.3831	3.2344	2.3863	1.4760		1.0712	1.3334	2.1042	2.0964
H6	3.3211	4.0778	2.6003	2.1475	1.0712		2.1115	3.0667	2.4578
C7	2.7738	3.7286	3.5909	2.4762	1.3334	2.1115		1.0719	1.0732
H8	2.4696	3.3858	3.9440	2.7304	2.1042	3.0667	1.0719		1.8342
H9	3.8470	4.8017	4.4776	3.4515	2.0964	2.4578	1.0732	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.377	O1	C4	C5	114.192
H2	O1	C4	113.711	O3	C4	C5	124.431
C4	C5	H6	113.992	C4	C5	C7	123.545
C5	C7	H8	121.674	C5	C7	H9	120.791
H6	C5	C7	122.463	H8	C7	H9	117.536

All results from a given calculation for C₃H₄O₂ (2-Propenoic acid)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.625
2	H	0.443
3	O	-0.421
4	C	0.506
5	C	-0.206
6	H	0.239
7	C	-0.366
8	H	0.226
9	H	0.204

	x	y	z	Total
	1.014	-2.567	0.000	2.760
CHELPG
AIM
ESP

	x	y	z
x	4.840	-0.738	0.000
y	-0.738	8.273	0.000
z	0.000	0.000	2.306

<r²>	110.686
(<r²>)^1/2	10.521

All results from a given calculation for C3H4O2 (2-Propenoic acid)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₃H₄O₂ (2-Propenoic acid)